2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylic acid;ethyl 2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylate

C38H36N4O4S2 — CID 160629861

About 2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylic acid;ethyl 2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylate

2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylic acid;ethyl 2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylate (PubChem CID 160629861) has the molecular formula C38H36N4O4S2 and a molecular weight of 676.86 g/mol. Its IUPAC name is 2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylic acid;ethyl 2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylic acid;ethyl 2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylate
• PubChem CID: 160629861
• Molecular Formula: C38H36N4O4S2
• Molecular Weight: 676.86 g/mol
• Exact Mass: 676.22
• IUPAC Name: 2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylic acid;ethyl 2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylate
• SMILES: CC1(C)CCSc2ccc(C#Cc3ncc(C(=O)O)cn3)cc21.CCOC(=O)c1cnc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1
• InChI: InChI=1S/C20H20N2O2S.C18H16N2O2S/c1-4-24-19(23)15-12-21-18(22-13-15)8-6-14-5-7-17-16(11-14)20(2,3)9-10-25-17;1-18(2)7-8-23-15-5-3-12(9-14(15)18)4-6-16-19-10-13(11-20-16)17(21)22/h5,7,11-13H,4,9-10H2,1-3H3;3,5,9-11H,7-8H2,1-2H3,(H,21,22)
• InChIKey: RHTYNYPJKHZVPM-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 115.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.86
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylic acid;ethyl 2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylate?

The IUPAC name of 2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylic acid;ethyl 2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylate (CID 160629861) is 2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylic acid;ethyl 2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylate.

What is the SMILES notation for 2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylic acid;ethyl 2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylate?

The canonical SMILES for 2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylic acid;ethyl 2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylate is CC1(C)CCSc2ccc(C#Cc3ncc(C(=O)O)cn3)cc21.CCOC(=O)c1cnc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1.

What is the InChIKey of 2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylic acid;ethyl 2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylate?

The InChIKey is RHTYNYPJKHZVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S.C18H16N2O2S/c1-4-24-19(23)15-12-21-18(22-13-15)8-6-14-5-7-17-16(11-14)20(2,3)9-10-25-17;1-18(2)7-8-23-15-5-3-12(9-14(15)18)4-6-16-19-10-13(11-20-16)17(21)22/h5,7,11-13H,4,9-10H2,1-3H3;3,5,9-11H,7-8H2,1-2H3,(H,21,22).

What are the key properties of 2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylic acid;ethyl 2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylate?

2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylic acid;ethyl 2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylate has a molecular weight of 676.86 g/mol, XLogP of 7.17, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylic acid;ethyl 2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 160629861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).